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MassBank Record: PR100328

DL-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100328
RECORD_TITLE: DL-2-Aminobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-2-Aminobutyric acid
CH$NAME: AABA
CH$NAME: Abu
CH$NAME: DL-2-Amino-n-butyric acid
CH$NAME: Butyrine
CH$NAME: DL-2-Aminobutanoic acid
CH$NAME: DL-alpha-Aminobutanoic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CAS 80-60-4
CH$LINK: CHEMSPIDER 72524
CH$LINK: KEGG C02356
CH$LINK: LIPIDMAPS LMFA01100034
CH$LINK: PUBCHEM CID:80283
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90862679

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 104.07113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9200000000-742b1ece9b3e2a0c7f4e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.0664 102.9 999
  99.5110 10.17 99
  104.0711 29.18 283
//

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